2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C25H19ClFN5O4 — CID 67378844

IUPAC2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(C(=O)N(c2ccc3nc[nH]c3c2)c2c(F)cccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C25H19ClFN5O4/c1-36-10-9-31-21-8-5-14(25(34)35)11-20(21)30-23(31)24(33)32(22-16(26)3-2-4-17(22)27)15-6-7-18-19(12-15)29-13-28-18/h2-8,11-13H,9-10H2,1H3,(H,28,29)(H,34,35)
InChIKeyWUJCRKWZQRZCPD-UHFFFAOYSA-N
MW507.91 g/mol
LogP5.03
Rot. Bonds7

About 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 67378844) has the molecular formula C25H19ClFN5O4 and a molecular weight of 507.91 g/mol. Its IUPAC name is 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID67378844
Molecular FormulaC25H19ClFN5O4
Molecular Weight507.91 g/mol
Exact Mass507.11
IUPAC Name2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(C(=O)N(c2ccc3nc[nH]c3c2)c2c(F)cccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C25H19ClFN5O4/c1-36-10-9-31-21-8-5-14(25(34)35)11-20(21)30-23(31)24(33)32(22-16(26)3-2-4-17(22)27)15-6-7-18-19(12-15)29-13-28-18/h2-8,11-13H,9-10H2,1H3,(H,28,29)(H,34,35)
InChIKeyWUJCRKWZQRZCPD-UHFFFAOYSA-N
XLogP5.03
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.91
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
N,N-bis(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 43397885
N-cyclopropyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 54876843
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 24688082
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
N-[2-(3-methyl-2-oxoquinolin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110741005
3-amino-N-(3H-benzimidazol-5-yl)-N-methylbenzamide
CID 115160757
2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813772
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108540850
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
CID 162585507
N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542173

Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 67378844) is 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(C(=O)N(c2ccc3nc[nH]c3c2)c2c(F)cccc2Cl)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is WUJCRKWZQRZCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O4/c1-36-10-9-31-21-8-5-14(25(34)35)11-20(21)30-23(31)24(33)32(22-16(26)3-2-4-17(22)27)15-6-7-18-19(12-15)29-13-28-18/h2-8,11-13H,9-10H2,1H3,(H,28,29)(H,34,35).
What are the key properties of 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 507.91 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazol-5-yl-(2-chloro-6-fluorophenyl)carbamoyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67378844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).